5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide

C23H17Cl3N2O3S2 — CID 17246738

IUPAC5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide
SMILESCS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2c1
InChIInChI=1S/C23H17Cl3N2O3S2/c1-33(30,31)28(13-14-2-4-16(24)5-3-14)20-6-7-21-15(8-20)9-22(32-21)23(29)27-19-11-17(25)10-18(26)12-19/h2-12H,13H2,1H3,(H,27,29)
InChIKeyCNPXKIHQZJNNEG-UHFFFAOYSA-N
MW539.89 g/mol
LogP7.08
Rot. Bonds6

About 5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide

5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide (PubChem CID 17246738) has the molecular formula C23H17Cl3N2O3S2 and a molecular weight of 539.89 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide
PubChem CID17246738
Molecular FormulaC23H17Cl3N2O3S2
Molecular Weight539.89 g/mol
Exact Mass537.97
IUPAC Name5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide
SMILESCS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2c1
InChIInChI=1S/C23H17Cl3N2O3S2/c1-33(30,31)28(13-14-2-4-16(24)5-3-14)20-6-7-21-15(8-20)9-22(32-21)23(29)27-19-11-17(25)10-18(26)12-19/h2-12H,13H2,1H3,(H,27,29)
InChIKeyCNPXKIHQZJNNEG-UHFFFAOYSA-N
XLogP7.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.89
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246727
N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246611
5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide
CID 17246785
N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246628
N-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246614
N-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246618
5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 17246595
N-[2-(4-benzhydrylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-chlorophenyl)methyl]methanesulfonamide
CID 17246766
N-(3,5-dimethylphenyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
CID 50810624
N-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246656
5-[benzyl(methylsulfonyl)amino]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 50810462
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100552032

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide (CID 17246738) is 5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide is CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2c1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is CNPXKIHQZJNNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3N2O3S2/c1-33(30,31)28(13-14-2-4-16(24)5-3-14)20-6-7-21-15(8-20)9-22(32-21)23(29)27-19-11-17(25)10-18(26)12-19/h2-12H,13H2,1H3,(H,27,29).
What are the key properties of 5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide?
5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 539.89 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17246738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).